benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H26FNO4 — CID 171962266

IUPACbenzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cccc(CC2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C23H26FNO4/c1-16-6-5-9-18(21(16)24)10-23(27)11-19-14-28-15-20(12-23)25(19)22(26)29-13-17-7-3-2-4-8-17/h2-9,19-20,27H,10-15H2,1H3
InChIKeyOOLIYWOEUQVMSF-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.61
Rot. Bonds4

About benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171962266) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171962266
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Namebenzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cccc(CC2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C23H26FNO4/c1-16-6-5-9-18(21(16)24)10-23(27)11-19-14-28-15-20(12-23)25(19)22(26)29-13-17-7-3-2-4-8-17/h2-9,19-20,27H,10-15H2,1H3
InChIKeyOOLIYWOEUQVMSF-UHFFFAOYSA-N
XLogP3.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 7-[(2,3-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961753
benzyl 7-hydroxy-7-[(2,4,5-trifluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955622
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
benzyl 3-hydroxy-3-[(2,3,4-trifluorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955677
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964374
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 7-(3,5-dimethyl-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957888

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171962266) is benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cccc(CC2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OOLIYWOEUQVMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-16-6-5-9-18(21(16)24)10-23(27)11-19-14-28-15-20(12-23)25(19)22(26)29-13-17-7-3-2-4-8-17/h2-9,19-20,27H,10-15H2,1H3.
What are the key properties of benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171962266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).